(5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide

C13H19F2N3O3 — CID 146076948

IUPAC(5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)NCC(F)(F)CO)[C@H](C)O1
InChIInChI=1S/C13H19F2N3O3/c1-7-4-9-10(8(2)21-7)17-18(3)11(9)12(20)16-5-13(14,15)6-19/h7-8,19H,4-6H2,1-3H3,(H,16,20)/t7-,8+/m1/s1
InChIKeyBINZWUXQGIOCDH-SFYZADRCSA-N
MW303.31 g/mol
LogP0.80
Rot. Bonds4

About (5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide

(5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide (PubChem CID 146076948) has the molecular formula C13H19F2N3O3 and a molecular weight of 303.31 g/mol. Its IUPAC name is (5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
PubChem CID146076948
Molecular FormulaC13H19F2N3O3
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC Name(5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(nn(C)c2C(=O)NCC(F)(F)CO)[C@H](C)O1
InChIInChI=1S/C13H19F2N3O3/c1-7-4-9-10(8(2)21-7)17-18(3)11(9)12(20)16-5-13(14,15)6-19/h7-8,19H,4-6H2,1-3H3,(H,16,20)/t7-,8+/m1/s1
InChIKeyBINZWUXQGIOCDH-SFYZADRCSA-N
XLogP0.80
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide (CID 146076948) is (5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide is C[C@@H]1Cc2c(nn(C)c2C(=O)NCC(F)(F)CO)[C@H](C)O1.
What is the InChIKey of (5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
The InChIKey is BINZWUXQGIOCDH-SFYZADRCSA-N. The full InChI is InChI=1S/C13H19F2N3O3/c1-7-4-9-10(8(2)21-7)17-18(3)11(9)12(20)16-5-13(14,15)6-19/h7-8,19H,4-6H2,1-3H3,(H,16,20)/t7-,8+/m1/s1.
What are the key properties of (5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide?
(5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide has a molecular weight of 303.31 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-N-(2,2-difluoro-3-hydroxypropyl)-2,5,7-trimethyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazole-3-carboxamide is sourced from PubChem (CID 146076948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).